calcium 4-[[2,4,5-tris(chloranyl)phenyl]sulfonylamino]benzenesulfonate

Systemtic Name: calcium 4-[[2,4,5-tris(chloranyl)phenyl]sulfonylamino]benzenesulfonate Openeye Name: calcium 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonate CAS Name: calcium 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonate IUPAC Name: calcium 4-[(2,4,5-trichlorophenyl)sulfonylamino]benzenesulfonate Traditional Name: calcium 4-[(2,4,5-trichlorophenyl)sulfonylamino]besylate Formula: C24H14CaCl6N2O10S4 MolecularWeight: 871.43136

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NS(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)S(=O)(=O)[O-].C1=CC(=CC=C1NS(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

C1=CC(=CC=C1NS(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)S(=O)(=O)[O-].C1=CC(=CC=C1NS(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C12H8Cl3NO5S2.Ca/c2*13-9-5-11(15)12(6-10(9)14)22(17,18)16-7-1-3-8(4-2-7)23(19,20)21;/h2*1-6,16H,(H,19,20,21);/q;;+2/p-2